Changeset 2120

Timestamp:

Jan 11, 2016 2:12:00 PM (7 years ago)

Author:

vondreele

Message:

Add plotting of 2D modulation vector result (a0g) for monoclinic.
Trap excessive approximations in TOF2dsp
Add a general purpose contour plot
restrict maxH = 1 for modulation search; higher maxH not effective

Location:

trunk

Files:

• GSASIIindex.py (modified) (1 diff)
• GSASIIlattice.py (modified) (2 diffs)
• GSASIIplot.py (modified) (1 diff)
• GSASIIpwdGUI.py (modified) (2 diffs)

trunk/GSASIIindex.py

@@ -314 +314 @@
     Peaks = np.copy(np.array(peaks).T)
     if 'T' in Inst['Type'][0]:    
-        result = so.brute(TSSfunc,ranges,finish=so.fmin_cg,
-            args=(peaks,dmin,Inst,SGData,SSGData,ssopt['ModVec'],Vref,ssopt['maxH'],A,difC,Z,dlg))
-    else:
-        result = so.brute(ZSSfunc,ranges,finish=so.fmin_cg,
-            args=(peaks,dmin,Inst,SGData,SSGData,ssopt['ModVec'],Vref,ssopt['maxH'],A,wave,Z,dlg))
-    return Val2Vec(ssopt['ModVec'],Vref,result)
+        result = so.brute(TSSfunc,ranges,finish=so.fmin_cg,full_output=True,
+            args=(peaks,dmin,Inst,SGData,SSGData,ssopt['ModVec'],Vref,1,A,difC,Z,dlg))
+    else:
+        result = so.brute(ZSSfunc,ranges,finish=so.fmin_cg,full_output=True,
+            args=(peaks,dmin,Inst,SGData,SSGData,ssopt['ModVec'],Vref,1,A,wave,Z,dlg))
+    return Val2Vec(ssopt['ModVec'],Vref,result[0]),result
                 
 def IndexPeaks(peaks,HKL):

trunk/GSASIIlattice.py

@@ -449 +449 @@
         return (pos-Inst['difA'][1]*d**2-Inst['Zero'][1]-Inst['difB'][1]/d)/Inst['difC'][1]
     dsp0 = np.ones_like(Pos)
+    N = 0
     while True:      #successive approximations
         dsp = func(dsp0,Pos,Inst)
@@ -454 +455 @@
             return dsp
         dsp0 = dsp
+        N += 1
+        if N > 10:
+            return dsp
     
 def Dsp2pos(Inst,dsp):

trunk/GSASIIplot.py

@@ -2371 +2371 @@
     else:
         Page.canvas.draw()
+        
+def PlotXYZ(G2frame,XY,Z,labelX=None,labelY=None,newPlot=False,Title=''):
+    '''simple contour plot of xyz data, used for diagnostic purposes
+    '''
+    def OnMotion(event):
+        xpos = event.xdata
+        if xpos:                                        #avoid out of frame mouse position
+            ypos = event.ydata
+            Page.canvas.SetCursor(wx.CROSS_CURSOR)
+            ix = int(Nxy[0]*(xpos-Xmin)+0.5)
+            iy = int(Nxy[1]*(ypos-Ymin)+0.5)
+            try:
+                G2frame.G2plotNB.status.SetStatusText('%s =%9.3f %s =%9.3f val =%9.3f'% \
+                    (labelX,xpos,labelY,ypos,Z[ix,iy]),1)                   
+            except TypeError:
+                G2frame.G2plotNB.status.SetStatusText('Select '+Title+' pattern first',1)
+
+    try:
+        plotNum = G2frame.G2plotNB.plotList.index(Title)
+        Page = G2frame.G2plotNB.nb.GetPage(plotNum)
+        if not newPlot:
+            Plot = Page.figure.gca()
+            xylim = Plot.get_xlim(),Plot.get_ylim()
+        Page.figure.clf()
+        Plot = Page.figure.gca()
+    except ValueError:
+        newPlot = True
+        Plot = G2frame.G2plotNB.addMpl(Title).gca()
+        plotNum = G2frame.G2plotNB.plotList.index(Title)
+        Page = G2frame.G2plotNB.nb.GetPage(plotNum)
+        Page.canvas.mpl_connect('motion_notify_event', OnMotion)
+    
+    Page.Choice = None
+    Page.SetFocus()
+    G2frame.G2plotNB.status.DestroyChildren()
+    Nxy = Z.shape
+    Xmin = np.min(XY[0])
+    Xmax = np.max(XY[0])
+    Ymin = np.min(XY.T[0])
+    Ymax = np.max(XY.T[0])
+    Plot.set_title(Title)
+    if labelX:
+        Plot.set_xlabel(r''+labelX,fontsize=14)
+    else:
+        Plot.set_xlabel(r'X',fontsize=14)
+    if labelY:
+        Plot.set_ylabel(r''+labelY,fontsize=14)
+    else:
+        Plot.set_ylabel(r'Y',fontsize=14)
+    Img = Plot.imshow(Z.T,cmap='Paired',interpolation='nearest',origin='lower', \
+        aspect='auto',extent=[Xmin,Xmax,Ymin,Ymax])
+    Page.figure.colorbar(Img)
+    if not newPlot:
+        Page.toolbar.push_current()
+        Plot.set_xlim(xylim[0])
+        Plot.set_ylim(xylim[1])
+        xylim = []
+        Page.toolbar.push_current()
+        Page.toolbar.draw()
+    else:
+        Page.canvas.draw()
 
 ################################################################################

trunk/GSASIIpwdGUI.py

@@ -2495 +2495 @@
     def OnFindMV(event):
         Peaks = np.copy(peaks[0])
-        print ' Trying: ',controls[13],ssopt['ssSymb'], 'maxH:',ssopt['maxH']
+        print ' Trying: ',controls[13],ssopt['ssSymb'], 'maxH:',1
         dlg = wx.ProgressDialog('Elapsed time','Modulation vector search',
             style = wx.PD_ELAPSED_TIME|wx.PD_AUTO_HIDE)
         try:
-            ssopt['ModVec'] = G2indx.findMV(Peaks,controls,ssopt,Inst,dlg)
+            ssopt['ModVec'],result = G2indx.findMV(Peaks,controls,ssopt,Inst,dlg)
+            if len(result[0]) == 2:
+                G2plt.PlotXYZ(G2frame,result[2],1./result[3],labelX='a',labelY='g',
+                    newPlot=True,Title='Modulation vector search')
         finally:
             dlg.Destroy()
@@ -3048 +3051 @@
         maxMH.Bind(wx.EVT_COMBOBOX, OnMaxMH)
         ssSizer.Add(maxMH,0,WACV)
-        findMV = wx.wx.Button(G2frame.dataDisplay,label="Find mod. vec.?")
+        findMV = wx.Button(G2frame.dataDisplay,label="Find mod. vec.?")
         findMV.Bind(wx.EVT_BUTTON,OnFindMV)
         ssSizer.Add(findMV,0,WACV)